2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C27H26N6O3S — CID 4903805

About 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 4903805) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 4903805
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
• InChI: InChI=1S/C27H26N6O3S/c1-27(2)13-18-19(14-28)24(29-17-9-5-4-6-10-17)33-25(20(18)15-36-27)31-32-26(33)37-16-23(34)30-21-11-7-8-12-22(21)35-3/h4-12,29H,13,15-16H2,1-3H3,(H,30,34)
• InChIKey: CQKPIZXUUPRNHY-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 4903805) is 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.

What is the InChIKey of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is CQKPIZXUUPRNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-27(2)13-18-19(14-28)24(29-17-9-5-4-6-10-17)33-25(20(18)15-36-27)31-32-26(33)37-16-23(34)30-21-11-7-8-12-22(21)35-3/h4-12,29H,13,15-16H2,1-3H3,(H,30,34).

What are the key properties of 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 514.61 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-anilino-8-cyano-11,11-dimethyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4903805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).